Information card for entry 7110195

Structure parameters

• Formula: C29 H32 N2 O4 S
• Calculated formula: C29 H32 N2 O4 S
• SMILES: S(=O)(=O)(/N=C(N(Cc1ccccc1)Cc1ccccc1)\C=C\[C@H]1OC(OC1)(C)C)c1ccc(C)cc1
• Title of publication: A 1,3-amino group migration route to form acrylamidines
• Authors of publication: Dinesh Pratapsinh Chauhan; Sreejith Jayasree Varma; Arjun Vijeta; Pallavi Banerjee; Pinaki Talukdar
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 323
• a: 9.7934 ± 0.0018 Å
• b: 11.215 ± 0.002 Å
• c: 12.187 ± 0.002 Å
• α: 90°
• β: 96.377 ± 0.004°
• γ: 90°
• Cell volume: 1330.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No